butafenacil_CONF607_octanol

Title:	butafenacil_CONF607_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364849
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H18ClF3N2O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
butafenacil_CONF607_octanol
Cl	3.282300	-3.615734	0.534085
F	-6.269316	0.374981	-2.091595
F	-6.665096	0.144457	0.001613
F	-5.788272	1.967923	-0.748897
O	2.692236	0.480069	-0.869053
O	3.348721	1.953859	1.250983
O	-1.857081	-0.059278	1.709427
O	-2.079373	-2.040348	-2.349435
O	5.455037	2.145398	0.516173
O	3.939816	-0.783675	0.480622
N	-1.981988	-1.058076	-0.308153
N	-3.743001	0.288521	0.482063
C	3.736197	1.459148	-1.028275
C	-0.700783	-1.646840	-0.079429
C	-4.414828	0.042452	-0.690160
C	-2.490562	-0.257460	0.698257
C	3.044540	2.672801	-1.639544
C	4.825568	0.938083	-1.951025
C	1.701613	-1.445076	-0.013353
C	0.441807	-0.886060	-0.224775
C	-2.609384	-1.335441	-1.517096
C	-3.906465	-0.724235	-1.666282
C	4.300568	1.865637	0.334330
C	-0.614282	-2.984612	0.264077
C	2.904925	-0.575630	-0.096934
C	1.779143	-2.800648	0.318527
C	-4.273277	1.151257	1.542032
C	0.627821	-3.562476	0.449931
C	-5.795537	0.642036	-0.880527
C	3.724548	2.305351	2.580659
C	3.827289	3.776305	2.799336
C	3.536025	4.732049	1.928267
H	2.214960	3.022427	-1.025301
H	3.755636	3.489946	-1.755349
H	2.658893	2.423885	-2.628738
H	5.518936	1.739222	-2.202362
H	5.398533	0.120700	-1.517590
H	4.376977	0.590769	-2.881828
H	0.349860	0.157559	-0.492356
H	-4.437896	-0.918227	-2.584120
H	-1.508398	-3.582277	0.382978
H	-4.276548	2.193324	1.234900
H	-5.269467	0.840243	1.838273
H	-3.635261	1.060596	2.410721
H	0.699543	-4.611770	0.700261
H	4.657723	1.810836	2.862261
H	2.943373	1.889552	3.220197
H	4.160987	4.041539	3.797845
H	3.635383	5.773670	2.203679
H	3.188229	4.534821	0.921697

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C26	1.723459
F2	C29	1.327581
F3	C29	1.334874
F4	C29	1.332425
O5	C25	1.325106
O5	C13	1.440070
O6	C30	1.425774
O6	C23	1.324405
O7	C16	1.209562
O8	C21	1.212680
O9	C23	1.201720
O10	C25	1.203268
N11	C16	1.382930
N11	C14	1.428441
N11	C21	1.390000
N12	C16	1.383271
N12	C27	1.465961
N12	C15	1.373320
C13	C18	1.519772
C13	C23	1.529850
C13	C17	1.524793
C14	C24	1.383876
C14	C20	1.380371
C15	C29	1.517267
C15	C22	1.341289
C17	H34	1.089401
C17	H33	1.089833
C17	H35	1.090499
C18	H36	1.088923
C18	H37	1.088242
C18	H38	1.090071
C19	C26	1.397759
C19	C20	1.394385
C19	C25	1.486903
C20	H39	1.081293
C21	C22	1.441613
C22	H40	1.078183
C24	C28	1.382494
C24	H41	1.082028
C26	C28	1.386792
C27	H44	1.081621
C27	H42	1.086391
C27	H43	1.084842
C28	H45	1.081123
C30	C31	1.490665
C30	H47	1.091848
C30	H46	1.093005
C31	H48	1.085690
C31	C32	1.325535
C32	H50	1.083072
C32	H49	1.081988

Solvation input


CPCM Dielectric	-0.04771764Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.81555420	Eh
Nuclear Repulsion	3519.28666267	Eh
Electronic Energy	-5613.10221687	Eh
One Electron Energy	-9875.65425354	Eh
Two Electron Energy	4262.55203667	Eh
Potential Energy	-4180.63432937	Eh
Kinetic Energy	2086.81877517	Eh
Virial Ratio	2.00335284
Dispersion correction	-0.027390397	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.86754	-39.16210	-3.29456
y	25.60955	-24.31350	1.29606
z	6.20567	-5.89715	0.30852
μ [Debye]			9.03289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.8155542	Eh
Final Single Point Energy	-2093.8429446
CPCM Dielectric	-0.04771764	Eh
Nuclear Repulsion	3519.28666267	Eh
Dispersion correction	-0.027390397	Eh

Report data

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